PMID- 37175193
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230514
LR  - 20230515
IS  - 1420-3049 (Electronic)
IS  - 1420-3049 (Linking)
VI  - 28
IP  - 9
DP  - 2023 Apr 27
TI  - In/Ga-Doped Si as Anodes for Si-Air Batteries with Restrained Self-Corrosion and 
      Surface Passivation: A First-Principles Study.
LID - 10.3390/molecules28093784 [doi]
LID - 3784
AB  - Silicon-air batteries (SABs) are attracting considerable attention owing to their 
      high theoretical energy density and superior security. In this study, In and Ga 
      were doped into Si electrodes to optimize the capability of Si-air batteries. 
      Varieties of Si-In/SiO(2) and Si-Ga/SiO(2) atomic interfaces were built, and 
      their properties were analyzed using density functional theory (DFT). The 
      adsorption energies of the SiO(2) passivation layer on In- and Ga-doped silicon 
      electrodes were higher than those on pure Si electrodes. Mulliken population 
      analysis revealed a change in the average number of charge transfers of oxygen 
      atoms at the interface. Furthermore, the local device density of states (LDDOS) 
      of the modified electrodes showed high strength in the interfacial region. 
      Additionally, In and Ga as dopants introduced new energy levels in the Si/SiO(2) 
      interface according to the projected local density of states (PLDOS), thus 
      reducing the band gap of the SiO(2). Moreover, the I-V curves revealed that 
      doping In and Ga into Si electrodes enhanced the current flow of interface 
      devices. These findings provide a mechanistic explanation for improving the 
      practical efficiency of silicon-air batteries through anode doping and provide 
      insight into the design of Si-based anodes in air batteries.
FAU - Wang, Dongxu
AU  - Wang D
AD  - College of Physics Science and Technology, Kunming University, Kunming 650214, 
      China.
FAU - Zhao, Tingyu
AU  - Zhao T
AD  - College of Physics Science and Technology, Kunming University, Kunming 650214, 
      China.
FAU - Yu, Yingjian
AU  - Yu Y
AUID- ORCID: 0000-0002-4989-6915
AD  - College of Physics Science and Technology, Kunming University, Kunming 650214, 
      China.
LA  - eng
GR  - 61904073/National Natural Science Foundation of China/
PT  - Journal Article
DEP - 20230427
PL  - Switzerland
TA  - Molecules
JT  - Molecules (Basel, Switzerland)
JID - 100964009
SB  - IM
PMC - PMC10180196
OTO - NOTNLM
OT  - I-V curves
OT  - Si-air batteries
OT  - adsorption energy
OT  - band gap
OT  - density of states
COIS- The authors declare no conflict of interest.
EDAT- 2023/05/13 15:12
MHDA- 2023/05/13 15:13
PMCR- 2023/04/27
CRDT- 2023/05/13 01:25
PHST- 2023/03/30 00:00 [received]
PHST- 2023/04/23 00:00 [revised]
PHST- 2023/04/26 00:00 [accepted]
PHST- 2023/05/13 15:13 [medline]
PHST- 2023/05/13 15:12 [pubmed]
PHST- 2023/05/13 01:25 [entrez]
PHST- 2023/04/27 00:00 [pmc-release]
AID - molecules28093784 [pii]
AID - molecules-28-03784 [pii]
AID - 10.3390/molecules28093784 [doi]
PST - epublish
SO  - Molecules. 2023 Apr 27;28(9):3784. doi: 10.3390/molecules28093784.